3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

C24H24ClN5O5 — CID 5280229

IUPAC3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
SMILESCON(C)C(=O)c1cc(Cl)nc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C24H24ClN5O5/c1-14-13-29(22(32)15-7-5-4-6-8-15)9-10-30(14)24(34)21(31)17-12-26-19-16(23(33)28(2)35-3)11-18(25)27-20(17)19/h4-8,11-12,14,26H,9-10,13H2,1-3H3/t14-/m1/s1
InChIKeyHEPALIUNGXJXKI-CQSZACIVSA-N
MW497.94 g/mol
LogP2.41
Rot. Bonds5

About 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (PubChem CID 5280229) has the molecular formula C24H24ClN5O5 and a molecular weight of 497.94 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.

Molecular Properties

Compound Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
PubChem CID5280229
Molecular FormulaC24H24ClN5O5
Molecular Weight497.94 g/mol
Exact Mass497.15
IUPAC Name3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
SMILESCON(C)C(=O)c1cc(Cl)nc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12
InChIInChI=1S/C24H24ClN5O5/c1-14-13-29(22(32)15-7-5-4-6-8-15)9-10-30(14)24(34)21(31)17-12-26-19-16(23(33)28(2)35-3)11-18(25)27-20(17)19/h4-8,11-12,14,26H,9-10,13H2,1-3H3/t14-/m1/s1
InChIKeyHEPALIUNGXJXKI-CQSZACIVSA-N
XLogP2.41
TPSA115.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.94
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
The IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide (CID 5280229) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide.
What is the SMILES notation for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
The canonical SMILES for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is CON(C)C(=O)c1cc(Cl)nc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
The InChIKey is HEPALIUNGXJXKI-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24ClN5O5/c1-14-13-29(22(32)15-7-5-4-6-8-15)9-10-30(14)24(34)21(31)17-12-26-19-16(23(33)28(2)35-3)11-18(25)27-20(17)19/h4-8,11-12,14,26H,9-10,13H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide?
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide has a molecular weight of 497.94 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-5-chloro-N-methoxy-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide is sourced from PubChem (CID 5280229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).